(3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H14ClF3N2O3S — CID 1042839

About (3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 1042839) has the molecular formula C22H14ClF3N2O3S and a molecular weight of 478.88 g/mol. Its IUPAC name is (3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 1042839
• Molecular Formula: C22H14ClF3N2O3S
• Molecular Weight: 478.88 g/mol
• Exact Mass: 478.04
• IUPAC Name: (3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@H](ON(c3ccc(Cl)cc3)[C@@H]2c2cccs2)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H14ClF3N2O3S/c23-13-6-8-14(9-7-13)28-18(16-5-2-10-32-16)17-19(31-28)21(30)27(20(17)29)15-4-1-3-12(11-15)22(24,25)26/h1-11,17-19H/t17-,18-,19+/m1/s1
• InChIKey: VDJMILZIOPAUCW-QRVBRYPASA-N
• XLogP: 5.47
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.88
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 1042839) is (3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@H](ON(c3ccc(Cl)cc3)[C@@H]2c2cccs2)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is VDJMILZIOPAUCW-QRVBRYPASA-N. The full InChI is InChI=1S/C22H14ClF3N2O3S/c23-13-6-8-14(9-7-13)28-18(16-5-2-10-32-16)17-19(31-28)21(30)27(20(17)29)15-4-1-3-12(11-15)22(24,25)26/h1-11,17-19H/t17-,18-,19+/m1/s1.

What are the key properties of (3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 478.88 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-2-(4-chlorophenyl)-3-thiophen-2-yl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 1042839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).